4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide

C18H26N8 — CID 59834686

IUPAC4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)CC1
InChIInChI=1S/C18H26N8/c1-18(2,3)12-26-14(8-13-10-22-15(9-19)23-16(13)26)11-24-4-6-25(7-5-24)17(20)21/h8,10H,4-7,11-12H2,1-3H3,(H3,20,21)
InChIKeyUJHSNWSGTOEURH-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.36
Rot. Bonds3

About 4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide

4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide (PubChem CID 59834686) has the molecular formula C18H26N8 and a molecular weight of 354.46 g/mol. Its IUPAC name is 4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide
PubChem CID59834686
Molecular FormulaC18H26N8
Molecular Weight354.46 g/mol
Exact Mass354.23
IUPAC Name4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)CC1
InChIInChI=1S/C18H26N8/c1-18(2,3)12-26-14(8-13-10-22-15(9-19)23-16(13)26)11-24-4-6-25(7-5-24)17(20)21/h8,10H,4-7,11-12H2,1-3H3,(H3,20,21)
InChIKeyUJHSNWSGTOEURH-UHFFFAOYSA-N
XLogP1.36
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

7-(2,2-dimethylpropyl)-6-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834597
7-(2,2-dimethylpropyl)-6-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10272927
6-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 68924221
4-(chloromethyl)-N'-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyldiazenyl]benzenecarboximidamide
CID 163858440
6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834611
7-(2,2-dimethylpropyl)-6-[(2,6-dioxo-4-phenylsulfanylpiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 87624648
4-(aminomethyl)-N'-[2-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]hydrazinyl]benzenecarboximidamide
CID 142217395
7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10155296
7-(2,2-dimethylpropyl)-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834690
6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10177030
7-(2,2-dimethylpropyl)-6-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834688
6-(bromomethyl)-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile;4-(4-fluorophenyl)piperazine-2,6-dione
CID 161300476

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide (CID 59834686) is 4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide is [H]/N=C(\N)N1CCN(Cc2cc3cnc(C#N)nc3n2CC(C)(C)C)CC1.
What is the InChIKey of 4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide?
The InChIKey is UJHSNWSGTOEURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8/c1-18(2,3)12-26-14(8-13-10-22-15(9-19)23-16(13)26)11-24-4-6-25(7-5-24)17(20)21/h8,10H,4-7,11-12H2,1-3H3,(H3,20,21).
What are the key properties of 4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide?
4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide has a molecular weight of 354.46 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 59834686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).